| CAS Number | 52376-81-5 |
| Catalog Number | AG00I9DF(AGN-PC-0K2XLR) |
| Chemical Name | 4'-Nitroacetophenone semicarbazone |
| IUPAC Name | [1-(4-nitrophenyl)ethylideneamino]urea |
| InChI | InChI=1S/C9H10N4O3/c1-6(11-12-9(10)14)7-2-4-8(5-3-7)13(15)16/h2-5H,1H3,(H3,10,12,14) |
| InChI Key | IPWIWSSRLKCYGQ-UHFFFAOYSA-N |
| MDL Number | MFCD03948445 |
| Molecular Formula | C9H10N4O3 |
| Molecular Weight | 222.2007 |
| SMILES | NC(=O)N/N=C(/c1ccc(cc1)[N+](=O)[O-])C |
| Synonyms | 4'-Nitroacetophenone semicarbazone,
52376-81-5,
AC1LOZ0T,
AKOS030656583,
MCULE-2158854069,
[1-(4-nitrophenyl)ethylideneamino]urea,
Hydrazinecarboxamide, 2-[1-(4-nitrophenyl)ethylidene]-,
4-nitroacetophenone semicarbazone,
ZINC05445722,
CID1275147,
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| Complexity | 302 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.204g/mol |
| Monoisotopic Mass | 222.075g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 113A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 0.7 |
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Certificate of Analysis
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